[4,5-Dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

Details

• Internal ID: f41c08b2-10f7-4b4e-b24a-b00cc16969eb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [4,5-dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C(COC1OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O
• SMILES (Isomeric): CC(=O)OC1C(C(COC1OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O
• InChI: InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3
• InChI Key: AYWNHWGQTMCQIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₅
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.47147152 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.43%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.81%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.43%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.80%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.39%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.46%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.30%	91.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.91%	96.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.79%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.42%	83.57%
CHEMBL220	P22303	Acetylcholinesterase	87.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.45%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.22%	82.50%
CHEMBL259	P32245	Melanocortin receptor 4	86.99%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.47%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.90%	91.19%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.77%	100.00%
CHEMBL204	P00734	Thrombin	85.73%	96.01%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.77%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.55%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.44%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.33%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	81.79%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.77%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.95%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.90%	97.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.65%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.60%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.27%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%

Plants that contains it

• Astragalus basineri
• Astragalus condensatus
• Astragalus exilis
• Astragalus melanophrurius
• Astragalus microcephalus
• Astragalus mongholicus
• Astragalus oleifolius
• Astragalus schahrudensis
• Astragalus trimestris
• Euphorbia glareosa

Cross-Links

• PubChem: 4872994
• LOTUS: LTS0150073
• wikiData: Q104921439